(1R,5R)-3-[(5-chlorothiophen-2-yl)sulfonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 544062
• 分子式: C12H17ClN2O2S2
• 平均质量: 320.85858
• 单一同位素质量: 320.04199747
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C12H17ClN2O2S2/c1-14-6-9-2-3-10(14)8-15(7-9)19(16,17)12-5-4-11(13)18-12/h4-5,9-10H,2-3,6-8H2,1H3/t9-,10-/m1/s1
• InChIKey: QZKGEKNESXQRLW-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[(5-chlorothiophen-2-yl)sulfonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(5-chlorothiophen-2-ylsulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(5-chloro-2-thienyl)sulfonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.677501
• LogD (pH = 7.4): 2.022488
• Log P: 2.1603131
• 摩尔折射率: 76.1112 cm^3
• 极化性: 31.108006 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.98
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1